N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide

C21H22N4O5 — CID 20893793

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
SMILESCCC(C(=O)NCc1cccc(OC)c1OC)n1ncn2c(cc3occc32)c1=O
InChIInChI=1S/C21H22N4O5/c1-4-14(20(26)22-11-13-6-5-7-17(28-2)19(13)29-3)25-21(27)16-10-18-15(8-9-30-18)24(16)12-23-25/h5-10,12,14H,4,11H2,1-3H3,(H,22,26)
InChIKeyZNUPWDOWWVGBAB-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.53
Rot. Bonds7

About N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide

N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide (PubChem CID 20893793) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
PubChem CID20893793
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
SMILESCCC(C(=O)NCc1cccc(OC)c1OC)n1ncn2c(cc3occc32)c1=O
InChIInChI=1S/C21H22N4O5/c1-4-14(20(26)22-11-13-6-5-7-17(28-2)19(13)29-3)25-21(27)16-10-18-15(8-9-30-18)24(16)12-23-25/h5-10,12,14H,4,11H2,1-3H3,(H,22,26)
InChIKeyZNUPWDOWWVGBAB-UHFFFAOYSA-N
XLogP2.53
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide with MolForge

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Related Compounds

N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893761
N-(3-methylbutyl)-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanamide
CID 20885616
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20893774
N-[(2,3-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 53055027
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 126458643
2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide
CID 20893742
2-(12-ethyl-4-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methylphenyl)methyl]butanamide
CID 20893800
2-(4-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 20884534
N-[2-(2-methoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 95806883
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-oxo-2-phenylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
CID 20953502
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide
CID 83337824
2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985304

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide (CID 20893793) is N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide is CCC(C(=O)NCc1cccc(OC)c1OC)n1ncn2c(cc3occc32)c1=O.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
The InChIKey is ZNUPWDOWWVGBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-4-14(20(26)22-11-13-6-5-7-17(28-2)19(13)29-3)25-21(27)16-10-18-15(8-9-30-18)24(16)12-23-25/h5-10,12,14H,4,11H2,1-3H3,(H,22,26).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide?
N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide has a molecular weight of 410.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide is sourced from PubChem (CID 20893793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).